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--split
.npy output :
.npy
<93>NUMPY^A^@v^@{'descr': '<f8', 'fortran_order': False, 'shape': (3, 6, 554), }
running: python -m qstack.spahm.rho.bond --mol list_water.txt --spin list_water_spins.txt --charge list_water_charges.txt --name tttt --split at : Q-stack/tests/data
python -m qstack.spahm.rho.bond --mol list_water.txt --spin list_water_spins.txt --charge list_water_charges.txt --name tttt --split
Q-stack/tests/data
the first dim is the 3 molecules of waters but each of them as 3*2(alpha, beta)=6 vects with UNKNOWN SEQUENCE TO BE FIXED
6
The text was updated successfully, but these errors were encountered:
YAY-C
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.npy
output :running:
python -m qstack.spahm.rho.bond --mol list_water.txt --spin list_water_spins.txt --charge list_water_charges.txt --name tttt --split
at :
Q-stack/tests/data
the first dim is the 3 molecules of waters but each of them as 3*2(alpha, beta)=
6
vects with UNKNOWN SEQUENCETO BE FIXED
The text was updated successfully, but these errors were encountered: